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Er2ScCd3

Alexandria ALEX

Alex-ID: agm031417455 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Er2ScCd3
Alex-ID
agm031417455
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
295.68
ų
Cell a
5.9752
Å
Cell b
5.9752
Å
Cell c
9.5629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ScCd3
Er
4.00 · 33.3%
Sc
2.00 · 16.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.2070
eV/atom
Corrected total energy
-38.9401
eV
Raw total energy
-38.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
17.3354
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

ScCd ErCd

Computed at

2025-04-14 07:34:15

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031417455).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm031417455
data_agm031417455
_cell_length_a     5.97519
_cell_length_b     5.97519
_cell_length_c     9.56293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.68261
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.66667 0.33333 0.43689 1.00000
  Er2 Er 0.33333 0.66667 0.56311 1.00000
  Er3 Er 0.33333 0.66667 0.93689 1.00000
  Er4 Er 0.66667 0.33333 0.06311 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17156 0.34312 0.25000 1.00000
  Cd2 Cd 0.34312 0.17156 0.75000 1.00000
  Cd3 Cd 0.82844 0.65688 0.75000 1.00000
  Cd4 Cd 0.17156 0.82844 0.25000 1.00000
  Cd5 Cd 0.82844 0.17156 0.75000 1.00000
  Cd6 Cd 0.65688 0.82844 0.25000 1.00000
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